3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-1.1402 1.4394 1.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 -0.6812 0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 -2.4425 0.9312 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 -1.4574 -1.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0737 1.8987 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 3.2993 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2171 2.8016 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7968 0.8113 0.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6406 0.4167 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 -0.3905 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1531 -0.2285 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 0.6929 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 -1.3831 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 -0.4281 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -0.5977 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8172 0.3236 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 -0.3217 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4085 -2.4157 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 -1.3369 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 1.6187 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4356 3.9701 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4543 3.5513 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8250 2.7284 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 3.1409 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0555 1.2176 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5218 -0.4538 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1124 1.1944 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 -1.4013 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 0.3148 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 -1.0958 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4610 0.5415 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 -3.2546 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0170 -0.6877 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5980 -2.2993 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1646 -1.5498 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 25 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 2 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-ylmethanol
4.2 InChl
InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3
4.3 InChlKey
HUTDUHSNJYTCAR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
